3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid

C20H18O9S3 — CID 141014421

IUPAC3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2ccc(S(=O)(=O)O)cc2Cc2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C20H18O9S3/c21-30(22,23)18-8-5-14(6-9-18)11-15-7-10-19(31(24,25)26)13-17(15)12-16-3-1-2-4-20(16)32(27,28)29/h1-10,13H,11-12H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyRYNDAVCWCAMBGA-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.61
Rot. Bonds7

About 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid

3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid (PubChem CID 141014421) has the molecular formula C20H18O9S3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid
PubChem CID141014421
Molecular FormulaC20H18O9S3
Molecular Weight498.56 g/mol
Exact Mass498.01
IUPAC Name3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2ccc(S(=O)(=O)O)cc2Cc2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C20H18O9S3/c21-30(22,23)18-8-5-14(6-9-18)11-15-7-10-19(31(24,25)26)13-17(15)12-16-3-1-2-4-20(16)32(27,28)29/h1-10,13H,11-12H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyRYNDAVCWCAMBGA-UHFFFAOYSA-N
XLogP2.61
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylbenzene-1,4-disulfonic acid
CID 57045221
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
benzenesulfonic acid;benzylbenzene
CID 18989090
4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
CID 87416510
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid
CID 169386947
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
4-iodylbenzene-1,3-disulfonic acid
CID 23357753

Frequently Asked Questions

What is the IUPAC name of 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid (CID 141014421) is 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Cc2ccc(S(=O)(=O)O)cc2Cc2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid?
The InChIKey is RYNDAVCWCAMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O9S3/c21-30(22,23)18-8-5-14(6-9-18)11-15-7-10-19(31(24,25)26)13-17(15)12-16-3-1-2-4-20(16)32(27,28)29/h1-10,13H,11-12H2,(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid?
3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid has a molecular weight of 498.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 141014421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).